CID 11084234

3-bromo-5-fluoro-1h-1,2,4-triazole

Structural Information

Molecular Formula
C2HBrFN3
SMILES
C1(=NC(=NN1)Br)F
InChI
InChI=1S/C2HBrFN3/c3-1-5-2(4)7-6-1/h(H,5,6,7)
InChIKey
LNMIJBXBHRTXBZ-UHFFFAOYSA-N
Compound name
3-bromo-5-fluoro-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

164.93379 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.94107 119.9
[M+Na]+ 187.92301 134.2
[M-H]- 163.92651 120.7
[M+NH4]+ 182.96761 141.6
[M+K]+ 203.89695 123.7
[M+H-H2O]+ 147.93105 118.8
[M+HCOO]- 209.93199 139.0
[M+CH3COO]- 223.94764 171.2
[M+Na-2H]- 185.90846 128.7
[M]+ 164.93324 135.8
[M]- 164.93434 135.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe